QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: adil on July 3, 2016, 20:31
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Hello every one!,
I am using Quantum espresso with virtual nano lab as GUI. As a beginner, I am following the tutorial of silicon which has been provided on virtual nano lab website (http://quantumwise.com/publications/tutorials/item/875-virtual-nanolab-as-gui-for-quantum-espresso).
I have achieved the scf calculation for silicon and have analyzed the results using VNL. But when I tried to do band structure calculations and tried to analyze it using band structure analyzer of VNL, I am facing with the error
"Error in reading QuantumEspresso band structure energies"
I could not resolve this issue.
Plz help me in this regard.
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Did you set the verbosity level to 'high' in the quantum espresso input file for generating the bandstructure? If not, you will need to do so, in order to make espresso print all the required band energies to the output file.
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Yes I set the verbosity level to 'high'. but I am still facing the same problem.
here is the detail of the error shown by the VNL message box
"
Traceback (most recent call last):
File ".\zipdir\NL\GUI\MainWindow\LabFloor\LabFloorModel.py", line 239, in load
File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2015.1\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\OutputLabFloorPlugin.py", line 116, in load
data = readBandstructure(filename)
File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2015.1\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\BandstructureReader.py", line 116, in readBandstructure
eigenvalues_up = readEigenvalueSection(f, number_of_kpoints)
File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2015.1\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\BandstructureReader.py", line 283, in readEigenvalueSection
raise NLError('Error in reading QuantumEspresso band structure energies.')
NLError: Error in reading QuantumEspresso band structure energies.
"
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could you attach the espresso input and output files to this post, preferably in a single zipped folder?
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here is the input and output files zip folder attached with this email. it includes the input and out put files of silicon example (as given in the tutorial of virtual nano lab)
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The reason for the error is that you are using PWSCF 4.3.2, which is fairly old. Running your calculations with version 5.4 produces output files that are readable by VNL (see attached bs.out). It looks like the format of the PWSCF output file has changed from v4 to v5: Occupation numbers are no-longer written for each k-point, and VNL therefore does not expect to find them in the output file. This is the reason for the error raised by VNL when trying to read the output generated with PWSCF v4.
I suggest you upgrade to a newer version of Quantum ESPRESSO: http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18 (http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18)
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Dear Mr.Jess Wellendorff
thanks for the efforts you put in this issue. I have updated my espresso package from 4.3.2 to 5.4.0 and now it is compatible with the virtual nano lab and working fine. Once again, I really appreciate your response in this matter. :)
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I am very happy to hear that. Good luck with your calculations!
- Jess